(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C23H31FN4O2 — CID 58135597

IUPAC(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2F)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C23H31FN4O2/c1-23(2,3)16(22(30)25-4)13-19(29)20-18-14-27(5)11-8-12-28(18)21(26-20)15-9-6-7-10-17(15)24/h6-7,9-10,16H,8,11-14H2,1-5H3,(H,25,30)/t16-/m1/s1
InChIKeyMTFDNBNQPRKMMG-MRXNPFEDSA-N
MW414.53 g/mol
LogP3.51
Rot. Bonds5

About (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58135597) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58135597
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2F)n2c1CN(C)CCC2)C(C)(C)C
InChIInChI=1S/C23H31FN4O2/c1-23(2,3)16(22(30)25-4)13-19(29)20-18-14-27(5)11-8-12-28(18)21(26-20)15-9-6-7-10-17(15)24/h6-7,9-10,16H,8,11-14H2,1-5H3,(H,25,30)/t16-/m1/s1
InChIKeyMTFDNBNQPRKMMG-MRXNPFEDSA-N
XLogP3.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58135597) is (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2ccccc2F)n2c1CN(C)CCC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is MTFDNBNQPRKMMG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-23(2,3)16(22(30)25-4)13-19(29)20-18-14-27(5)11-8-12-28(18)21(26-20)15-9-6-7-10-17(15)24/h6-7,9-10,16H,8,11-14H2,1-5H3,(H,25,30)/t16-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 414.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(2-fluorophenyl)-8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58135597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).